CID 454382

(2s,4s,5s)-2-[[(phenylmethoxy)carbonyl]amino]-5-[[[(phenylmethoxy)carbonyl]-l-valinyl]-amino]-1,6-diphenyl-4-hydroxyhexane

Structural Information

Molecular Formula
C39H45N3O6
SMILES
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H45N3O6/c1-28(2)36(42-39(46)48-27-32-21-13-6-14-22-32)37(44)41-34(24-30-17-9-4-10-18-30)35(43)25-33(23-29-15-7-3-8-16-29)40-38(45)47-26-31-19-11-5-12-20-31/h3-22,28,33-36,43H,23-27H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t33-,34?,35?,36-/m0/s1
InChIKey
NPSCTHKUYXQIOH-VWXMMXOESA-N
Compound name
benzyl N-[(2S)-1-[[(5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3308 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.33808 256.2
[M+Na]+ 674.32002 247.8
[M-H]- 650.32352 263.2
[M+NH4]+ 669.36462 251.6
[M+K]+ 690.29396 246.6
[M+H-H2O]+ 634.32806 242.7
[M+HCOO]- 696.32900 269.2
[M+CH3COO]- 710.34465 273.2
[M+Na-2H]- 672.30547 250.2
[M]+ 651.33025 255.0
[M]- 651.33135 255.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.